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  • 文献标题:   Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects
  • 文献类型:   Article, Proceedings Paper
  • 作　　者:   WIDJAJA H, JIANG ZT, ALTARAWNEH M, YIN CY, GOH BM, MONDINOS N, AMRI A, DLUGOGORSKI BZ
  • 作者关键词:  
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:   Murdoch Univ
  • 被引频次:   8
  • DOI:   10.1016/j.apsusc.2015.12.061
  • 出版年:   2016

▎ 摘　　要

Elemental adsorption on graphene offers an effective procedure in fine-tuning electronic and mechanical properties of graphene. The effects of dopants depend on adsorption site, the degree of coverage as well as on the configuration of the deployed supercell. In this contribution, the density functional theory (DFT) calculations were performed to investigate the electronic structures of F and Cl adsorption (double sided, top site) on graphene in terms of adsorption orientation, atomic ratios, i.e., from C:F/Cl = 18:2 to C:F/Cl = 2:2. Despite being members of the halogens group, F- and Cl-adsorbed on graphene show contrasting trends. F is adsorbed to graphene more strongly than Cl. F favours full and 25% adsorption coverage, while Cl favours 25% coverage. Both F and Cl cases open band gap (at Fermi energy) at certain atomic concentration coverage, but none creates magnetization. (C) 2015 Elsevier B.V. All rights reserved.